NP-MRD: Showing NP-Card for DB-2073 (NP0004197)

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Record Information

Version

2.0

Created at

2020-12-09 01:41:07 UTC

Updated at

2021-07-15 16:48:31 UTC

NP-MRD ID

NP0004197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DB-2073

Provided By

NPAtlas

Description

DB-2073 is found in Pseudomonas and Streptomyces nodosus. DB-2073 was first documented in 1975 (PMID: 1206007). Based on a literature review very few articles have been published on Db-2073.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118043D          

 41 41  0  0  0  0            999 V2000
    6.0214    0.1226    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.2089   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4087   -0.4019   -0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3723    0.3685   -0.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9542   -0.1056   -0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0645    0.7851    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515    0.3779    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.7527   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5026   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.3779   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.3630   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.7873   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2912    0.2738    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7469   -0.0793    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.7253    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3714    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.7582    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.0512    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    0.0748    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -0.7408    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.2841   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.2794   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.3828   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -1.4442   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4441   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.2396    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0070   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.1459   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6920    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.8652    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.7973   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.6752   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.7588    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -0.9054   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    1.2470   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.3913    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256   -0.1477   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.6816    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.0796    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -1.3011    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.2978    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16  7  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
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 14 38  1  0  0  0  0
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 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    6.0214    0.1226    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.2089   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.4019   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.3685   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.1056   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.7851    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.3779    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.7527   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5026   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.3779   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.3630   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.7873   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.2738    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469   -0.0793    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.7253    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3714    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.7582    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.0512    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    0.0748    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -0.7408    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.2841   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.2794   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.3828   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -1.4442   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4441   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.2396    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0070   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.1459   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6920    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.8652    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.7973   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.6752   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.7588    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -0.9054   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    1.2470   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1256   -0.1477   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.6816    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.0796    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -1.3011    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.2978    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
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  9 31  1  0
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 13 35  1  0
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 14 39  1  0
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 17 41  1  0
M  END


  Mrv1652306242118043D          

 41 41  0  0  0  0            999 V2000
    6.0214    0.1226    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.2089   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4087   -0.4019   -0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3723    0.3685   -0.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9542   -0.1056   -0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0645    0.7851    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3515    0.3779    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.7527   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5026   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.3779   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.3630   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.7873   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2912    0.2738    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7469   -0.0793    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.7253    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3714    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.7582    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.0512    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    0.0748    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -0.7408    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.2841   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.2794   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.3828   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3987    1.4441   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.2396    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0070   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6523   -0.9054   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  7  1  0  0  0  0
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  5 28  1  0  0  0  0
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  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3

> <INCHI_KEY>
VERGPVBZPMTZDY-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.405611875418035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-5-propylbenzene-1,3-diol

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.504938606333334

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.023523732095114

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681794851900698

> <JCHEM_PKA_STRONGEST_BASIC>
-5.655875243638271

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
72.30919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-5-propylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    6.0214    0.1226    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.2089   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.4019   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.3685   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.1056   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.7851    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.3779    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.7527   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5026   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.3779   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.3630   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.7873   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.2738    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469   -0.0793    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.7253    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3714    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.7582    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.0512    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    0.0748    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -0.7408    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.2841   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.2794   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.3828   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -1.4442   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4441   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.2396    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0070   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.1459   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6920    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.8652    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.7973   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.6752   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.7588    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -0.9054   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    1.2470   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.3913    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256   -0.1477   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.6816    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.0796    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -1.3011    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.2978    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
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  3 23  1  0
  3 24  1  0
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  5 27  1  0
  5 28  1  0
  6 29  1  0
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  9 31  1  0
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 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.021   0.123   0.910  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.760   0.209  -0.580  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.409  -0.402  -0.932  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.372   0.369  -0.185  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.954  -0.106  -0.427  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.065   0.785   0.414  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.352   0.378   0.225  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.991   0.753  -0.928  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.318   1.503  -1.891  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.312   0.378  -1.123  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.979  -0.363  -0.173  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.395  -0.787  -0.332  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.291   0.274   0.274  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.747  -0.079   0.156  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.299  -0.725   0.985  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.991  -0.371   1.212  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.363  -0.758   2.379  0.00  0.00           O+0
HETATM   18  H   UNK     0       5.657   1.051   1.422  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.122   0.075   1.081  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.479  -0.741   1.336  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.813   1.284  -0.852  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.593  -0.279  -1.155  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.255  -0.383  -2.028  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.454  -1.444  -0.586  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.399   1.444  -0.478  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.564   0.240   0.898  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.650  -0.007  -1.495  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.792  -1.146  -0.144  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.377   0.692   1.487  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.220   1.865   0.159  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.759   1.797  -2.749  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.831   0.675  -2.046  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.502  -1.759   0.160  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.652  -0.905  -1.415  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.095   1.247  -0.215  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.040   0.391   1.346  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.126  -0.148  -0.865  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.319   0.682   0.754  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.873  -1.080   0.635  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.838  -1.301   1.715  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.881  -1.298   3.052  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3   21   22                                             
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   25   26                                             
CONECT    5    4    6   27   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   31                                                       
CONECT   10    8   11   32                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   33   34                                             
CONECT   13   12   14   35   36                                             
CONECT   14   13   37   38   39                                             
CONECT   15   11   16   40                                                  
CONECT   16   15   17    7                                                  
CONECT   17   16   41                                                       
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

RDKit          3D

41 41  0  0  0  0  0  0  0  0999 V2000
    6.0214    0.1226    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    0.2089   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.4019   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.3685   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.1056   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.7851    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.3779    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.7527   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5026   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.3779   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.3630   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.7873   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.2738    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469   -0.0793    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.7253    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3714    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -0.7582    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.0512    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    0.0748    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -0.7408    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.2841   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.2794   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.3828   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -1.4442   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.4441   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.2396    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0070   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.1459   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6920    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.8652    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    1.7973   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.6752   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.7588    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -0.9054   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    1.2470   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.3913    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256   -0.1477   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.6816    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.0796    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -1.3011    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.2978    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-N-Hexyl-5-N-propylresorcinol	MeSH

Chemical Formula

C₁₅H₂₄O₂

Average Mass

236.3550 Da

Monoisotopic Mass

236.17763 Da

IUPAC Name

2-hexyl-5-propylbenzene-1,3-diol

Traditional Name

2-hexyl-5-propylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(O)C=C(CCC)C=C1O

InChI Identifier

InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3

InChI Key

VERGPVBZPMTZDY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas	NPAtlas	1206007
Streptomyces nodosus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Pseudomonas sp. B-9004	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.73	ALOGPS
logP	5.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.31 m³·mol⁻¹	ChemAxon
Polarizability	29.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016363

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018069

Chemspider ID

170764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kitahara T, Kanda N: DB-2073, a new alkylresorcinol antibiotic. II. The chemical structure of DB-2073. J Antibiot (Tokyo). 1975 Dec;28(12):943-6. doi: 10.7164/antibiotics.28.943. [PubMed:1206007 ]

Showing NP-Card for DB-2073 (NP0004197)

MOL for NP0004197 (DB-2073)

3D MOL for NP0004197 (DB-2073)

3D SDF for NP0004197 (DB-2073)

3D-SDF for NP0004197 (DB-2073)

PDB for NP0004197 (DB-2073)

3D PDB for NP0004197 (DB-2073)

SMILES for NP0004197 (DB-2073)

INCHI for NP0004197 (DB-2073)

Structure for NP0004197 (DB-2073)

3D Structure for NP0004197 (DB-2073)